Spectroscopic and quantum chemical studies of molecular geometry, frontier molecular orbital, NLO, NBO analysis of 7-chloro-1 methyl-5-phenyl-1,5-dihydro-benzo[1,4]diazepine-2,4-dione

The geometry, vibrational frequencies of 7-chloro-1 methyl-5-phenyl-1,5-dihydro-benzo[1,4]diazepine-2,4-dione (Clobazam) are elucidated using quantum chemical calculations. Vibrational frequency assignments are established depending on potential energy distribution. The absorption wavelength, oscillator strength, polarizability, first hyperpolarizability and dipole moment are determined. 1H and 13C NMR chemical shift and its shielding values are calculated and studied. The HOMO, LUMO energies and Natural bond analysis describes the charge transfer within a molecule. Mullikan charges of the compound are interpreted. Molecular electrostatic potential is used to determine the sites for electrophilic and nucleophilic attack.

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